The Raman spectrum of the γ′‐V₂O₅ polymorph: a combined experimental and DFT study

Abstract

Structure and vibrational dynamics of γ ′‐V 2 O 5 synthesized from a pristine γ ‐LiV 2 O 5 sample via a chemical oxidation route was studied by means of Raman spectroscopy and quantum‐chemical calculations. The calculations based on density functional theory reliably reproduce the experimental structure of the γ ′‐V 2 O 5 lattice. The calculated Raman spectrum agrees remarkably well with the experimental one. Making use of the agreement, a complete assignment of Raman bands to vibrations of particular structural units is proposed. The comparison of Raman spectra and structural features of α ‐V 2 O 5 and γ ′‐V 2 O 5 polymorphs allowed establishing reliable ‘structure–spectrum’ correlations and identifying Raman peaks characteristic for different structural units. Copyright © 2015 John Wiley & Sons, Ltd.